Hello,
i am calculating the raman spectra for different molecules with the following script:
title "TDDFT monomer B3LYP/6-31G*"
geometry units angstroms
load opt-003.xyz
end
basis spherical
* library 6-31G*
end
dft
xc b3lyp
direct
tolerances tight
iterations 1000
end
hessian
thresh 1d-8
profile
end
property
response 1 8.8559E-2
damping 0.007
end
raman
normal
end
driver
maxiter 30
xyz opt
end
task dft optimize
task dft raman numerical
freq
reuse
temp 1 0.0
end
task dft freq
I just was wondering if this is the appropiate way to carry out a zero kelving calculation of raman/Ir spectrum?
Thank you.
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